7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C23H30ClN3O2S — CID 70968294

IUPAC7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESO=S(=O)(Cc1ncccc1CNc1c(Cl)ccc2c1CCNCC2)C1CCCCC1
InChIInChI=1S/C23H30ClN3O2S/c24-21-9-8-17-10-13-25-14-11-20(17)23(21)27-15-18-5-4-12-26-22(18)16-30(28,29)19-6-2-1-3-7-19/h4-5,8-9,12,19,25,27H,1-3,6-7,10-11,13-16H2
InChIKeyGQJVHDFOLRECAL-UHFFFAOYSA-N
MW448.03 g/mol
LogP4.28
Rot. Bonds6

About 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 70968294) has the molecular formula C23H30ClN3O2S and a molecular weight of 448.03 g/mol. Its IUPAC name is 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID70968294
Molecular FormulaC23H30ClN3O2S
Molecular Weight448.03 g/mol
Exact Mass447.17
IUPAC Name7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESO=S(=O)(Cc1ncccc1CNc1c(Cl)ccc2c1CCNCC2)C1CCCCC1
InChIInChI=1S/C23H30ClN3O2S/c24-21-9-8-17-10-13-25-14-11-20(17)23(21)27-15-18-5-4-12-26-22(18)16-30(28,29)19-6-2-1-3-7-19/h4-5,8-9,12,19,25,27H,1-3,6-7,10-11,13-16H2
InChIKeyGQJVHDFOLRECAL-UHFFFAOYSA-N
XLogP4.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.03
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 70968294) is 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is O=S(=O)(Cc1ncccc1CNc1c(Cl)ccc2c1CCNCC2)C1CCCCC1.
What is the InChIKey of 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is GQJVHDFOLRECAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2S/c24-21-9-8-17-10-13-25-14-11-20(17)23(21)27-15-18-5-4-12-26-22(18)16-30(28,29)19-6-2-1-3-7-19/h4-5,8-9,12,19,25,27H,1-3,6-7,10-11,13-16H2.
What are the key properties of 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 448.03 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[2-(cyclohexylsulfonylmethyl)-3-pyridinyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 70968294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).